N-[(7-fluoro-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]acetamide

• ChemBase编号: 580300
• 分子式: C19H23FN4O3
• 平均质量: 374.4093232
• 单一同位素质量: 374.17541884
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)F)CNC(=O)CC1N(C(C)C)CCNC1=O
• Canonical SMILES: O=C(CC1C(=O)NCCN1C(C)C)NCc1cc2ccc(cc2[nH]c1=O)F
• InChI: InChI=1S/C19H23FN4O3/c1-11(2)24-6-5-21-19(27)16(24)9-17(25)22-10-13-7-12-3-4-14(20)8-15(12)23-18(13)26/h3-4,7-8,11,16H,5-6,9-10H2,1-2H3,(H,21,27)(H,22,25)(H,23,26)
• InChIKey: QUKZMCUPKSJRLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7-fluoro-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]acetamide
• IUPAC传统名: N-[(7-fluoro-2-oxo-1H-quinolin-3-yl)methyl]-2-(1-isopropyl-3-oxopiperazin-2-yl)acetamide
• 别名: N-[(7-fluoro-2-oxo-1,2-dihydro-3-quinolinyl)methyl]-2-(1-isopropyl-3-oxo-2-piperazinyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.027691
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.2338343
• LogD (pH = 7.4): 0.21581653
• Log P: 0.40363073
• 摩尔折射率: 100.6043 cm^3
• 极化性: 37.503952 Å^3
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.41
• LOG S: -2.28
• 极化表面积: 94.3 Å^2
• 可自由旋转的化学键: 5